Decomposition mechanisms of nuclear-grade cationic exchange resin by advanced oxidation processes:Statistical molecular fragmentation model and DFT calculations

The treatment and disposal of radioactive waste are presently facing great challenges.Spent ion exchange resins have become a focus of attention due to their high production and serious environmental risks.In this paper,a simplified model of cationic exchange resin is proposed,and the degradation processes of cationic resin monomer initiated by hydroxyl radicals(·OH)are clarified by combining statistical molecular fragmentation(SMF)model and density functional theory(DFT)calculations.The prediction of active sites indicates that the S-O bonds and the C-S bond of the sulfonic group are more likely to react during the degradation.The meta-position of the sulfonic group on the benzene ring is the most active site,and the benzene ring without the sulfonic group has a certain reactivity.The C11-C14 and C17-C20 bonds,on the carbon skeleton,are the most easily broken.It is also found that dihydroxy addition and elimination reactions play a major role in the process of desulfonation,carbon skeleton cleavage and benzene ring separation.The decomposition mechanisms found through the combination of physical models and chemical calculations,provide theoretical guidance for the treatment of complex polycyclic aromatic hydrocarbons.

New approach to assess sperm DNA fragmentation dynamics： Fine-tuning mathematical models

Background： Sperm DNA fragmentation（sDF） has been proved to be an important parameter in order to predict in vitro the potential fertility of a semen sample. Colloid centrifugation could be a suitable technique to select those donkey sperm more resistant to DNA fragmentation after thawing. Previous studies have shown that to elucidate the latent damage of the DNA molecule, sDF should be assessed dynamically, where the rate of fragmentation between treatments indicates how resistant the DNA is to iatrogenic damage. The rate of fragmentation is calculated using the slope of a linear regression equation. However, it has not been studied if s DF dynamics fit this model. The objectives of this study were to evaluate the effect of different after-thawing centrifugation protocols on sperm DNA fragmentation and elucidate the most accurate mathematical model（linear regression, exponential or polynomial） for DNA fragmentation over time in frozen-thawed donkey semen.Results： After submitting post-thaw semen samples to no centrifugation（UDC）, sperm washing（SW） or single layer centrifugation（SLC） protocols, sD F values after 6 h of incubation were significantly lower in SLC samples than in SW or UDC.Coefficient of determination（R-2） values were significantly higher for a second order polynomial model than for linear or exponential. The highest values for acceleration of fragmentation（aSDF） were obtained for SW, fol owed by SLC and UDC.Conclusion： SLC after thawing seems to preserve longer DNA longevity in comparison to UDC and SW. Moreover,the fine-tuning of models has shown that sDF dynamics in frozen-thawed donkey semen fit a second order polynomial model, which implies that fragmentation rate is not constant and fragmentation acceleration must be taken into account to elucidate hidden damage in the DNA molecule.

PROGRESSIVE FRAGMENT MODELING OF FAILURE WAVE IN CERAMICS UNDER PLANAR IMPACT LOADING

Polycrystalline ceramics have heterogeneous meso-structures which result in high singularity in stress distribution. Based on this, a progressive fragment model was proposed which describes the failure wave formation and propagation in shocked ceramics. The governing equation of the failure wave was characterized by inelastic bulk strain with material damage and fracture. And the inelastic bulk strain consists of dilatant strain from nucleation and expansion of microcracks and condensed strain from collapse of original pores. Numerical simulation of the free surface velocity was performed in good agreement with planar impact experiments on 92.93% aluminas at China Academy of Engineering Physics. And the longitudinal, lateral and shear stress histories upon the arrival of the failure wave were predicted, which present the diminished shear strength and lost spall strength in the failed layer.

A Model Comparison Study of Fragment Production in 140 A MeV 58,64Ni+9Be Reactions

The cross sections of fragments produced in the 140 A MeV58,64Ni＋9 Be projectile fragmentation reactions are calculated by using the antisymmetrized molecular dynamics （AMD） model, the modified statistical abrasion- ablation （SAA） model, and the empirical EPAX2/EPAX3 formulae. The Gogny-gO interaction is taken as the effective nucleon-nucleon interaction in the AMD calculation, and the decays of fragments obtained from the AMD results are calculated by using the GEMINI code. The calculated cross sections of fragments are compared.